2-isocyanato-4-(3-isocyanato-4-methylphenyl)-1-methylbenzene

C16H12N2O2 — CID 88681911

IUPAC2-isocyanato-4-(3-isocyanato-4-methylphenyl)-1-methylbenzene
SMILESCc1ccc(-c2ccc(C)c(N=C=O)c2)cc1N=C=O
InChIInChI=1S/C16H12N2O2/c1-11-3-5-13(7-15(11)17-9-19)14-6-4-12(2)16(8-14)18-10-20/h3-8H,1-2H3
InChIKeyVRHNLZQLDMNBDH-UHFFFAOYSA-N
MW264.28 g/mol
LogP3.91
Rot. Bonds3

About 2-isocyanato-4-(3-isocyanato-4-methylphenyl)-1-methylbenzene

2-isocyanato-4-(3-isocyanato-4-methylphenyl)-1-methylbenzene (PubChem CID 88681911) has the molecular formula C16H12N2O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-isocyanato-4-(3-isocyanato-4-methylphenyl)-1-methylbenzene.

Molecular Properties

Compound Name2-isocyanato-4-(3-isocyanato-4-methylphenyl)-1-methylbenzene
PubChem CID88681911
Molecular FormulaC16H12N2O2
Molecular Weight264.28 g/mol
Exact Mass264.09
IUPAC Name2-isocyanato-4-(3-isocyanato-4-methylphenyl)-1-methylbenzene
SMILESCc1ccc(-c2ccc(C)c(N=C=O)c2)cc1N=C=O
InChIInChI=1S/C16H12N2O2/c1-11-3-5-13(7-15(11)17-9-19)14-6-4-12(2)16(8-14)18-10-20/h3-8H,1-2H3
InChIKeyVRHNLZQLDMNBDH-UHFFFAOYSA-N
XLogP3.91
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-4-(3-isocyanato-4-methylphenyl)-1-methylbenzene?
The IUPAC name of 2-isocyanato-4-(3-isocyanato-4-methylphenyl)-1-methylbenzene (CID 88681911) is 2-isocyanato-4-(3-isocyanato-4-methylphenyl)-1-methylbenzene.
What is the SMILES notation for 2-isocyanato-4-(3-isocyanato-4-methylphenyl)-1-methylbenzene?
The canonical SMILES for 2-isocyanato-4-(3-isocyanato-4-methylphenyl)-1-methylbenzene is Cc1ccc(-c2ccc(C)c(N=C=O)c2)cc1N=C=O.
What is the InChIKey of 2-isocyanato-4-(3-isocyanato-4-methylphenyl)-1-methylbenzene?
The InChIKey is VRHNLZQLDMNBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2/c1-11-3-5-13(7-15(11)17-9-19)14-6-4-12(2)16(8-14)18-10-20/h3-8H,1-2H3.
What are the key properties of 2-isocyanato-4-(3-isocyanato-4-methylphenyl)-1-methylbenzene?
2-isocyanato-4-(3-isocyanato-4-methylphenyl)-1-methylbenzene has a molecular weight of 264.28 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-4-(3-isocyanato-4-methylphenyl)-1-methylbenzene is sourced from PubChem (CID 88681911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).